# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c36ab133-67be-4f2e-9924-5379a2aefa8f/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [Ab-initio phonon calculation for Na3IO / P6_3/mmc (194) / materials id 769398](https://mdr.nims.go.jp/datasets/b436f18d-3b98-454f-b131-d6859e7934ad) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P6_3/mmc" number: 194 Hall_symbol: "-P 6c 2c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.709232420000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.354616220000000, 5.810365720000000, 0.000000000000000 ] # b - 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[ -6.709232440000000, 11.620731440000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.381148390000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.082861200000000, 0.165722405000000, 0.079340130000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.582861200000000, 0.165722405000000, 0.079340130000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.082861200000000, 0.665722405000000, 0.079340130000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.582861200000000, 0.665722405000000, 0.079340130000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.082861200000000, 0.165722405000000, 0.420659870000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.582861200000000, 0.165722405000000, 0.420659870000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.082861200000000, 0.665722405000000, 0.420659870000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 8 coordinates: [ 0.582861200000000, 0.665722405000000, 0.420659870000000 ] mass: 22.989769 reduced_to: 5 - 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symbol: O # 99 coordinates: [ 0.166666665000000, 0.833333335000000, 0.149678190000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.666666665000000, 0.833333335000000, 0.149678190000000 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 103 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 101 - symbol: O # 105 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.166666665000000, 0.333333335000000, 0.350321810000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.666666665000000, 0.333333335000000, 0.350321810000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.166666665000000, 0.833333335000000, 0.350321810000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.666666665000000, 0.833333335000000, 0.350321810000000 ] mass: 15.999400 reduced_to: 109 - symbol: O # 113 coordinates: [ 0.333333335000000, 0.166666665000000, 0.649678190000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 114 coordinates: [ 0.833333335000000, 0.166666665000000, 0.649678190000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 115 coordinates: [ 0.333333335000000, 0.666666665000000, 0.649678190000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 116 coordinates: [ 0.833333335000000, 0.666666665000000, 0.649678190000000 ] mass: 15.999400 reduced_to: 113 - symbol: O # 117 coordinates: [ 0.333333335000000, 0.166666665000000, 0.850321810000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 118 coordinates: [ 0.833333335000000, 0.166666665000000, 0.850321810000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 119 coordinates: [ 0.333333335000000, 0.666666665000000, 0.850321810000000 ] mass: 15.999400 reduced_to: 117 - symbol: O # 120 coordinates: [ 0.833333335000000, 0.666666665000000, 0.850321810000000 ] mass: 15.999400 reduced_to: 117born_effective_charge:- # 1 (Na) - [ 1.169455530000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 0.960049280000000, -0.129420790000000 ] - [ -0.000000000000000, -0.145017230000000, 1.080148100000000 ]- # 2 (Na) - [ 1.169455530000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 0.960049280000000, 0.129420790000000 ] - [ 0.000000000000000, 0.145017230000000, 1.080148100000000 ]- # 3 (Na) - [ 1.038339810000000, -0.061804830000000, 0.000000000000000 ] - [ -0.061804830000000, 1.109705870000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.071005800000000 ]- # 4 (Na) - [ 1.012400842500000, 0.090675566444363, 0.112081692002454 ] - [ 0.090675565766872, 1.117103967500000, -0.064710394807100 ] - [ 0.125588605071652, -0.072508615216146, 1.080148100000000 ]- # 5 (Na) - [ 1.012400842500000, 0.090675566444363, -0.112081692002454 ] - [ 0.090675565766872, 1.117103967500000, 0.064710394807100 ] - [ -0.125588605071652, 0.072508615216146, 1.080148100000000 ]- # 6 (Na) - [ 1.038339802143421, 0.061804825557307, 0.000000000000000 ] - [ 0.061804825370698, 1.109705877856578, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.071005800000000 ]- # 7 (Na) - [ 1.145388907856578, 0.000000004398412, 0.000000000000000 ] - [ 0.000000004673584, 1.002656772143422, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.071005800000000 ]- # 8 (Na) - [ 1.012400842500000, -0.090675565903762, 0.112081692002454 ] - [ -0.090675566307474, 1.117103967500000, 0.064710395192900 ] - [ 0.125588605071652, 0.072508614783854, 1.080148100000000 ]- # 9 (Na) - [ 1.012400842500000, -0.090675565903762, -0.112081692002454 ] - [ -0.090675566307474, 1.117103967500000, -0.064710395192900 ] - [ -0.125588605071652, -0.072508614783854, 1.080148100000000 ]- # 10 (Na) - [ 1.012400842500000, -0.090675565903762, 0.112081692002454 ] - [ -0.090675566307474, 1.117103967500000, 0.064710395192900 ] - [ 0.125588605071652, 0.072508614783854, 1.080148100000000 ]- # 11 (Na) - [ 1.012400842500000, -0.090675565903762, -0.112081692002454 ] - [ -0.090675566307474, 1.117103967500000, -0.064710395192900 ] - [ -0.125588605071652, -0.072508614783854, 1.080148100000000 ]- # 12 (Na) - [ 1.145388907856578, 0.000000004398412, 0.000000000000000 ] - [ 0.000000004673584, 1.002656772143422, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.071005800000000 ]- # 13 (Na) - [ 1.038339802143421, 0.061804825557307, 0.000000000000000 ] - [ 0.061804825370698, 1.109705877856578, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.071005800000000 ]- # 14 (Na) - [ 1.012400842500000, 0.090675566444363, -0.112081692002454 ] - [ 0.090675565766872, 1.117103967500000, 0.064710394807100 ] - [ -0.125588605071652, 0.072508615216146, 1.080148100000000 ]- # 15 (Na) - [ 1.012400842500000, 0.090675566444363, 0.112081692002454 ] - [ 0.090675565766872, 1.117103967500000, -0.064710394807100 ] - [ 0.125588605071652, -0.072508615216146, 1.080148100000000 ]- # 16 (Na) - [ 1.038339810000000, -0.061804830000000, 0.000000000000000 ] - [ -0.061804830000000, 1.109705870000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.071005800000000 ]- # 17 (Na) - [ 1.169455530000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 0.960049280000000, -0.129420790000000 ] - [ -0.000000000000000, -0.145017230000000, 1.080148100000000 ]- # 18 (Na) - [ 1.169455530000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 0.960049280000000, 0.129420790000000 ] - [ 0.000000000000000, 0.145017230000000, 1.080148100000000 ]- # 19 (I) - [ -1.176078220000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.176078220000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.299328110000000 ]- # 20 (I) - [ -1.255902030000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.255902030000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.140656210000000 ]- # 21 (I) - [ -1.176078220000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.176078220000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.299328110000000 ]- # 22 (I) - [ -1.255902030000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.255902030000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.140656210000000 ]- # 23 (I) - [ -1.176078220000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.176078220000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.299328110000000 ]- # 24 (I) - [ -1.176078220000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.176078220000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.299328110000000 ]- # 25 (O) - [ -2.008324400000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.008324400000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.937733680000000 ]- # 26 (O) - [ -1.985875670000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.985875670000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.079126200000000 ]- # 27 (O) - [ -1.985875670000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.985875670000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.079126200000000 ]- # 28 (O) - [ -2.008324400000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.008324400000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.937733680000000 ]- # 29 (O) - [ -2.008324400000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.008324400000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.937733680000000 ]- # 30 (O) - [ -2.008324400000000, 0.000000000000000, 0.000000000000000 ] - 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